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Molecular optimization is a fundamental goal in the chemical sciences and is of central interest to drug and material design. In recent years, significant progress has been made in solving challenging problems across various aspects of…

Computational Engineering, Finance, and Science · Computer Science 2022-10-11 Wenhao Gao , Tianfan Fu , Jimeng Sun , Connor W. Coley

Active learning (AL) combines data labeling and model training to minimize the labeling cost by prioritizing the selection of high value data that can best improve model performance. In pool-based active learning, accessible unlabeled data…

Machine Learning · Computer Science 2020-07-21 Mingfei Gao , Zizhao Zhang , Guo Yu , Sercan O. Arik , Larry S. Davis , Tomas Pfister

Large Language Models (LLMs) in agentic workflows combine multi-step reasoning, heterogeneous tool use, and collaboration across multiple specialized agents. Existing LLM serving engines optimize individual calls in isolation, while…

Databases · Computer Science 2026-01-21 Junyi Shen , Noppanat Wadlom , Yao Lu

Cell-free multiple-input multiple-output (CF-MIMO) architecture significantly enhances wireless network performance, offering a promising solution for delay-sensitive applications. This paper investigates the resource allocation problem in…

Information Theory · Computer Science 2026-04-24 Shuangbo Xiong , Cheng Zhang , Wen Wang , Wenwu Yu , Yongming Huang

The importance of learning rate (LR) schedules on network pruning has been observed in a few recent works. As an example, Frankle and Carbin (2019) highlighted that winning tickets (i.e., accuracy preserving subnetworks) can not be found…

Machine Learning · Computer Science 2023-01-03 Shiyu Liu , Rohan Ghosh , John Tan Chong Min , Mehul Motani

The scaling law, which indicates that model performance improves with increasing dataset and model capacity, has fueled a growing trend in expanding recommendation models in both industry and academia. However, the advent of large-scale…

Information Retrieval · Computer Science 2026-01-30 Qihang Yu , Kairui Fu , Zhaocheng Du , Yuxuan Si , Kaiyuan Li , Weihao Zhao , Zhicheng Zhang , Jieming Zhu , Quanyu Dai , Zhenhua Dong , Shengyu Zhang , Kun Kuang , Fei Wu

Efficient exploration of the chemical space to search the candidate drugs that satisfy various constraints is a fundamental task of drug discovery. Advanced deep generative methods attempt to optimize the molecules in the compact latent…

Machine Learning · Computer Science 2023-11-16 Zhiyuan Chen , Xiaomin Fang , Zixu Hua , Yueyang Huang , Fan Wang , Hua Wu

Recent rehearsal-free continual learning (CL) methods guided by prompts achieve strong performance on vision tasks with non-stationary data but remain resource-intensive, hindering real-world edge deployment. We introduce resource-efficient…

Machine Learning · Computer Science 2025-12-17 Sungho Jeon , Xinyue Ma , Kwang In Kim , Myeongjae Jeon

Active learning (AL) seeks to reduce annotation costs by selecting the most informative samples for labeling, making it particularly valuable in resource-constrained settings. However, traditional evaluation methods, which focus solely on…

Machine Learning · Computer Science 2025-07-22 Julia Machnio , Mads Nielsen , Mostafa Mehdipour Ghazi

Post-training language models (LMs) with reinforcement learning (RL) can enhance their complex reasoning capabilities without supervised fine-tuning, as demonstrated by DeepSeek-R1-Zero. However, effectively utilizing RL for LMs requires…

We improve complexity bounds for energy-efficient speed scheduling problems for both the single processor and multi-processor cases. Energy conservation has become a major concern, so revisiting traditional scheduling problems to take into…

Data Structures and Algorithms · Computer Science 2014-02-19 Vincent Cohen-Addad , Zhentao Li , Claire Mathieu , Ioannis Millis

The analysis of source code through machine learning techniques is an increasingly explored research topic aiming at increasing smartness in the software toolchain to exploit modern architectures in the best possible way. In the case of…

Machine Learning · Computer Science 2020-12-15 Emanuele Parisi , Francesco Barchi , Andrea Bartolini , Giuseppe Tagliavini , Andrea Acquaviva

We present an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learning (ML). We introduce structure-based sampling to…

Chemical Physics · Physics 2018-08-20 Pavlo O. Dral , Alec Owens , Sergei N. Yurchenko , Walter Thiel

Many machine learning (ML) models are integrated within the context of a larger system as part of a key component for decision making processes. Concretely, predictive models are often employed in estimating the parameters for the input…

Machine Learning · Computer Science 2022-04-04 Bing Zhang , Yuya Jeremy Ong , Taiga Nakamura

By offloading intensive computation tasks to the edge cloud located at the cellular base stations, mobile-edge computation offloading (MECO) has been regarded as a promising means to accomplish the ambitious millisecond-scale end-to-end…

Information Theory · Computer Science 2017-04-04 Jinke Ren , Guanding Yu , Yunlong Cai , Yinghui He

The high cost and data scarcity in scientific exploration have motivated the use of large language models (LLMs) as knowledge-driven components in Bayesian optimization (BO). However, existing approaches typically embed LLMs directly into…

While significant advances exist in pseudo-label generation for semi-supervised semantic segmentation, pseudo-label selection remains understudied. Existing methods typically use fixed confidence thresholds to retain high-confidence…

Computer Vision and Pattern Recognition · Computer Science 2025-09-23 Pan Liu , Jinshi Liu

Optimizing activation and deactivation of base station transmissions provides an instrument for improving energy efficiency in cellular networks. In this paper, we study optimal cell clustering and scheduling of activation duration for each…

Information Theory · Computer Science 2016-11-18 Lei Lei , Di Yuan , Chin Keong Ho , Sumei Sun

Deep learning based approaches have achieved significant progresses in different tasks like classification, detection, segmentation, and so on. Ensemble learning is widely known to further improve performance by combining multiple…

Computer Vision and Pattern Recognition · Computer Science 2019-05-17 Danlu Chen , Xu-Yao Zhang , Wei Zhang , Yao Lu , Xiuli Li , Tao Mei

Supervised neural approaches are hindered by their dependence on large, meticulously annotated datasets, a requirement that is particularly cumbersome for sequential tasks. The quality of annotations tends to deteriorate with the transition…

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